N-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide

C16H15N3O2S2 — CID 17354102

IUPACN-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide
SMILESCNC(=O)c1ccccc1NC(=S)NC(=O)/C=C/c1cccs1
InChIInChI=1S/C16H15N3O2S2/c1-17-15(21)12-6-2-3-7-13(12)18-16(22)19-14(20)9-8-11-5-4-10-23-11/h2-10H,1H3,(H,17,21)(H2,18,19,20,22)/b9-8+
InChIKeyDZDFGYGAHWPLMD-CMDGGOBGSA-N
MW345.45 g/mol
LogP2.63
Rot. Bonds4

About N-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide

N-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide (PubChem CID 17354102) has the molecular formula C16H15N3O2S2 and a molecular weight of 345.45 g/mol. Its IUPAC name is N-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide
PubChem CID17354102
Molecular FormulaC16H15N3O2S2
Molecular Weight345.45 g/mol
Exact Mass345.06
IUPAC NameN-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide
SMILESCNC(=O)c1ccccc1NC(=S)NC(=O)/C=C/c1cccs1
InChIInChI=1S/C16H15N3O2S2/c1-17-15(21)12-6-2-3-7-13(12)18-16(22)19-14(20)9-8-11-5-4-10-23-11/h2-10H,1H3,(H,17,21)(H2,18,19,20,22)/b9-8+
InChIKeyDZDFGYGAHWPLMD-CMDGGOBGSA-N
XLogP2.63
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-2-(3-thiophen-2-ylprop-2-enoylcarbamothioylamino)benzamide
CID 4949616
N,N-dimethyl-2-(3-thiophen-2-ylprop-2-enoylcarbamothioylamino)benzamide
CID 4942669
N-(3,4-dimethylphenyl)-2-(3-thiophen-2-ylprop-2-enoylcarbamothioylamino)benzamide
CID 4944611
N-(3,4-dimethylphenyl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide
CID 6234957
(E)-N-[(2-ethoxyphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 1226916
(E)-N-[[(2-methylbenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 6301421
N-[[(2-chlorobenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 5208024
N-benzyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide
CID 6233590
N-(2-methylpropyl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide
CID 18089963
ethyl (E)-4-[[2-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 17354114
2-(3-thiophen-2-ylprop-2-enoylamino)benzoic acid
CID 3063368
(E)-N-[(2-methylquinolin-8-yl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 1114505

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide?
The IUPAC name of N-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide (CID 17354102) is N-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide.
What is the SMILES notation for N-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide?
The canonical SMILES for N-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide is CNC(=O)c1ccccc1NC(=S)NC(=O)/C=C/c1cccs1.
What is the InChIKey of N-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide?
The InChIKey is DZDFGYGAHWPLMD-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H15N3O2S2/c1-17-15(21)12-6-2-3-7-13(12)18-16(22)19-14(20)9-8-11-5-4-10-23-11/h2-10H,1H3,(H,17,21)(H2,18,19,20,22)/b9-8+.
What are the key properties of N-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide?
N-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide has a molecular weight of 345.45 g/mol, XLogP of 2.63, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide is sourced from PubChem (CID 17354102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).